Table 8 Mean experimental and theoretical NMR conformational chemical shifts (ppm) for 1H and 13C H-bonded nuclei in Gly-rich PPII helical bundles
From: Orientation affects hydrogen bonding cooperativity in polyproline II helical bundles
Δδ (ppm) | 13Cα | 13CO | 1Hα |
|---|---|---|---|
Experimental4 | −0.59 (±0.65) | −0.20 (±1.12) | −0.59 (±0.32) |
2D antiparallel model | −1.16 | 0.56 | −0.35 |
3D PDPR model | −0.67 | −0.40 | −0.56 |
3D PDAR model | −0.96 | −0.56 | −0.49 |
3D ADPR model | −0.73 | −0.69 | −0.48 |
3D ADAR model | −0.89 | −0.13 | −0.47 |
